Journal of Chemical Physics, Vol.104, No.2, 648-653, 1996
Calculation of Nuclear Shielding Constants and Magnetizabilities of the Hydrogen-Fluoride Molecule
Nuclear shielding constants and magnetizabilities of the hydrogen fluoride molecule have been calculated adopting the multiconfigurational self-consistent field method. Effects of vibrational averaging are calculated by adopting a Gaussian function with variable width and position to describe the vibrational part of the wave function. The rovibrationally averaged F-19 shielding constant is calculated to 407.4 ppm and its anisotropy to 111.2 ppm, both in good agreement with experimental results. Also the isotope effect, [sigma(F)(DF)]-[sigma(F)(HF)], which is calculated ro 3.0 ppm agrees well with the available NMR experiment. The effective geometry, dipole moment, vibrational frequencies, and rotational constants are also calculated and discussed.
Keywords:MAGNETIC-PROPERTIES;TRIATOMIC-MOLECULES;VIBRATIONAL LEVELS;CHEMICAL-SHIFTS;GAS-PHASE;ROTATION;ORBITALS;SCALE